[3-ethylidene-6-methyl-2-oxo-5-(6-oxoheptan-2-yl)-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] acetate

C20H28O5 — CID 162826275

IUPAC[3-ethylidene-6-methyl-2-oxo-5-(6-oxoheptan-2-yl)-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] acetate
SMILESCC=C1C(=O)OC2CC(C)=C(C(C)CCCC(C)=O)C(OC(C)=O)C12
InChIInChI=1S/C20H28O5/c1-6-15-18-16(25-20(15)23)10-12(3)17(19(18)24-14(5)22)11(2)8-7-9-13(4)21/h6,11,16,18-19H,7-10H2,1-5H3
InChIKeyUKRMILBDFWSESA-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.52
Rot. Bonds6

About [3-ethylidene-6-methyl-2-oxo-5-(6-oxoheptan-2-yl)-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] acetate

[3-ethylidene-6-methyl-2-oxo-5-(6-oxoheptan-2-yl)-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] acetate (PubChem CID 162826275) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is [3-ethylidene-6-methyl-2-oxo-5-(6-oxoheptan-2-yl)-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] acetate.

Molecular Properties

Compound Name[3-ethylidene-6-methyl-2-oxo-5-(6-oxoheptan-2-yl)-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] acetate
PubChem CID162826275
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name[3-ethylidene-6-methyl-2-oxo-5-(6-oxoheptan-2-yl)-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] acetate
SMILESCC=C1C(=O)OC2CC(C)=C(C(C)CCCC(C)=O)C(OC(C)=O)C12
InChIInChI=1S/C20H28O5/c1-6-15-18-16(25-20(15)23)10-12(3)17(19(18)24-14(5)22)11(2)8-7-9-13(4)21/h6,11,16,18-19H,7-10H2,1-5H3
InChIKeyUKRMILBDFWSESA-UHFFFAOYSA-N
XLogP3.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-ethylidene-6-methyl-2-oxo-5-(6-oxoheptan-2-yl)-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] acetate?
The IUPAC name of [3-ethylidene-6-methyl-2-oxo-5-(6-oxoheptan-2-yl)-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] acetate (CID 162826275) is [3-ethylidene-6-methyl-2-oxo-5-(6-oxoheptan-2-yl)-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] acetate.
What is the SMILES notation for [3-ethylidene-6-methyl-2-oxo-5-(6-oxoheptan-2-yl)-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] acetate?
The canonical SMILES for [3-ethylidene-6-methyl-2-oxo-5-(6-oxoheptan-2-yl)-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] acetate is CC=C1C(=O)OC2CC(C)=C(C(C)CCCC(C)=O)C(OC(C)=O)C12.
What is the InChIKey of [3-ethylidene-6-methyl-2-oxo-5-(6-oxoheptan-2-yl)-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] acetate?
The InChIKey is UKRMILBDFWSESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-6-15-18-16(25-20(15)23)10-12(3)17(19(18)24-14(5)22)11(2)8-7-9-13(4)21/h6,11,16,18-19H,7-10H2,1-5H3.
What are the key properties of [3-ethylidene-6-methyl-2-oxo-5-(6-oxoheptan-2-yl)-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] acetate?
[3-ethylidene-6-methyl-2-oxo-5-(6-oxoheptan-2-yl)-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] acetate has a molecular weight of 348.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethylidene-6-methyl-2-oxo-5-(6-oxoheptan-2-yl)-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] acetate is sourced from PubChem (CID 162826275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).